P LATTICE,NONEQUIV.ATOMS 5 58 Pnnm MODE OF CALC=RELA unit=bohr 12.903050 30.846000 8.105035 90.000000 90.000000 90.000000 ATOM -1: X=0.71460000 Y=0.19860000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.28540000 Y=0.80140000 Z=0.00000000 -1: X=0.78540000 Y=0.69860000 Z=0.50000000 -1: X=0.21460000 Y=0.30140000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13350000 Y=0.58500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.86650000 Y=0.41500000 Z=0.00000000 -3: X=0.36650000 Y=0.08500000 Z=0.50000000 -3: X=0.63350000 Y=0.91500000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23950000 Y=0.43250000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.76050000 Y=0.56750000 Z=0.00000000 -4: X=0.26050000 Y=0.93250000 Z=0.50000000 -4: X=0.73950000 Y=0.06750000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24540000 Y=0.16540000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.75460000 Y=0.83460000 Z=0.00000000 -5: X=0.25460000 Y=0.66540000 Z=0.50000000 -5: X=0.74540000 Y=0.33460000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000